ethyl 4-(3-chloro-2,3-dihydropyridin-4-yl)-4-imino-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylimino]-3-[4-[(4-propan-2-ylphenyl)methoxy]phenyl]butanoate

C34H43ClN4O5 — CID 123612837

IUPACethyl 4-(3-chloro-2,3-dihydropyridin-4-yl)-4-imino-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylimino]-3-[4-[(4-propan-2-ylphenyl)methoxy]phenyl]butanoate
SMILES[H]/N=C(\C1=CC=NCC1Cl)C(/C(=N/CCNC(=O)OC(C)(C)C)C(=O)OCC)c1ccc(OCc2ccc(C(C)C)cc2)cc1
InChIInChI=1S/C34H43ClN4O5/c1-7-42-32(40)31(38-18-19-39-33(41)44-34(4,5)6)29(30(36)27-16-17-37-20-28(27)35)25-12-14-26(15-13-25)43-21-23-8-10-24(11-9-23)22(2)3/h8-17,22,28-29,36H,7,18-21H2,1-6H3,(H,39,41)/b36-30+,38-31-
InChIKeyOFLQRURXSDQSJF-DJQMUCNMSA-N
MW623.19 g/mol
LogP6.64
Rot. Bonds13

About ethyl 4-(3-chloro-2,3-dihydropyridin-4-yl)-4-imino-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylimino]-3-[4-[(4-propan-2-ylphenyl)methoxy]phenyl]butanoate

ethyl 4-(3-chloro-2,3-dihydropyridin-4-yl)-4-imino-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylimino]-3-[4-[(4-propan-2-ylphenyl)methoxy]phenyl]butanoate (PubChem CID 123612837) has the molecular formula C34H43ClN4O5 and a molecular weight of 623.19 g/mol. Its IUPAC name is ethyl 4-(3-chloro-2,3-dihydropyridin-4-yl)-4-imino-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylimino]-3-[4-[(4-propan-2-ylphenyl)methoxy]phenyl]butanoate.

Molecular Properties

Compound Nameethyl 4-(3-chloro-2,3-dihydropyridin-4-yl)-4-imino-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylimino]-3-[4-[(4-propan-2-ylphenyl)methoxy]phenyl]butanoate
PubChem CID123612837
Molecular FormulaC34H43ClN4O5
Molecular Weight623.19 g/mol
Exact Mass622.29
IUPAC Nameethyl 4-(3-chloro-2,3-dihydropyridin-4-yl)-4-imino-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylimino]-3-[4-[(4-propan-2-ylphenyl)methoxy]phenyl]butanoate
SMILES[H]/N=C(\C1=CC=NCC1Cl)C(/C(=N/CCNC(=O)OC(C)(C)C)C(=O)OCC)c1ccc(OCc2ccc(C(C)C)cc2)cc1
InChIInChI=1S/C34H43ClN4O5/c1-7-42-32(40)31(38-18-19-39-33(41)44-34(4,5)6)29(30(36)27-16-17-37-20-28(27)35)25-12-14-26(15-13-25)43-21-23-8-10-24(11-9-23)22(2)3/h8-17,22,28-29,36H,7,18-21H2,1-6H3,(H,39,41)/b36-30+,38-31-
InChIKeyOFLQRURXSDQSJF-DJQMUCNMSA-N
XLogP6.64
TPSA122.43 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500623.19
LogP ≤ 56.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

Analyze ethyl 4-(3-chloro-2,3-dihydropyridin-4-yl)-4-imino-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylimino]-3-[4-[(4-propan-2-ylphenyl)methoxy]phenyl]butanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-(3-chloro-2,3-dihydropyridin-4-yl)-4-imino-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylimino]-3-[4-[(4-propan-2-ylphenyl)methoxy]phenyl]butanoate?
The IUPAC name of ethyl 4-(3-chloro-2,3-dihydropyridin-4-yl)-4-imino-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylimino]-3-[4-[(4-propan-2-ylphenyl)methoxy]phenyl]butanoate (CID 123612837) is ethyl 4-(3-chloro-2,3-dihydropyridin-4-yl)-4-imino-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylimino]-3-[4-[(4-propan-2-ylphenyl)methoxy]phenyl]butanoate.
What is the SMILES notation for ethyl 4-(3-chloro-2,3-dihydropyridin-4-yl)-4-imino-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylimino]-3-[4-[(4-propan-2-ylphenyl)methoxy]phenyl]butanoate?
The canonical SMILES for ethyl 4-(3-chloro-2,3-dihydropyridin-4-yl)-4-imino-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylimino]-3-[4-[(4-propan-2-ylphenyl)methoxy]phenyl]butanoate is [H]/N=C(\C1=CC=NCC1Cl)C(/C(=N/CCNC(=O)OC(C)(C)C)C(=O)OCC)c1ccc(OCc2ccc(C(C)C)cc2)cc1.
What is the InChIKey of ethyl 4-(3-chloro-2,3-dihydropyridin-4-yl)-4-imino-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylimino]-3-[4-[(4-propan-2-ylphenyl)methoxy]phenyl]butanoate?
The InChIKey is OFLQRURXSDQSJF-DJQMUCNMSA-N. The full InChI is InChI=1S/C34H43ClN4O5/c1-7-42-32(40)31(38-18-19-39-33(41)44-34(4,5)6)29(30(36)27-16-17-37-20-28(27)35)25-12-14-26(15-13-25)43-21-23-8-10-24(11-9-23)22(2)3/h8-17,22,28-29,36H,7,18-21H2,1-6H3,(H,39,41)/b36-30+,38-31-.
What are the key properties of ethyl 4-(3-chloro-2,3-dihydropyridin-4-yl)-4-imino-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylimino]-3-[4-[(4-propan-2-ylphenyl)methoxy]phenyl]butanoate?
ethyl 4-(3-chloro-2,3-dihydropyridin-4-yl)-4-imino-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylimino]-3-[4-[(4-propan-2-ylphenyl)methoxy]phenyl]butanoate has a molecular weight of 623.19 g/mol, XLogP of 6.64, 13 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(3-chloro-2,3-dihydropyridin-4-yl)-4-imino-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylimino]-3-[4-[(4-propan-2-ylphenyl)methoxy]phenyl]butanoate is sourced from PubChem (CID 123612837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).